Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species
Open Access
- 18 August 2009
- journal article
- review article
- Published by Springer Science and Business Media LLC in Chemistry Central Journal
- Vol. 3 (1), 10
- https://doi.org/10.1186/1752-153x-3-10
Abstract
Quantum mechanical calculations were performed on a variety of uranium species representing U(VI), U(V), U(IV), U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG), and U-2-Keto-3-doxyoctanoate (KDO) with explicit solvation by H2O molecules. These models represent major U species in natural waters and complexes on bacterial surfaces. The model results are compared to observed EXAFS, IR, Raman and NMR spectra.This publication has 112 references indexed in Scilit:
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